![CAS 61729-18-8 5-Vinyl-[1,3]dioxane-5-carboxylic acid ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/61729-18-8.png)
CAS RN: 61729-18-8
5-Vinyl-[1,3]dioxane-5-carboxylic acid ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250920 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: LINV929990
61729-18-8 / ethyl 5-ethenyl-1,3-dioxane-5-carboxylate
Basic Information
CAS
61729-18-8
Multi CAS
No
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
InChI
InChI=1S/C9H14O4/c1-3-9(8(10)13-4-2)5-11-7-12-6-9/h3H,1,4-7H2,2H3
InChIKey
YAJCRLZPUDLIET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
46.03
TPSA
44.76
LogP / Solubility
WLOGP
0.73
MLOGP
0.64
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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